#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019098.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7019098
loop_
_publ_author_name
'Tanakit, Alisa'
'Rouffet, Matthieu'
'Martin, David P.'
'Cohen, Seth M.'
_publ_section_title
;
 Investigating chelating sulfonamides and their use in metalloproteinase
 inhibitors.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6507
_journal_page_last               6515
_journal_paper_doi               10.1039/c2dt12373h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H38 N4 Ni O10 S2'
_chemical_formula_weight         833.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6601(7)
_cell_length_b                   11.6640(7)
_cell_length_c                   15.1089(9)
_cell_measurement_reflns_used    14427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.12
_cell_volume                     1827.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512x512
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14427
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0269P)²+1.3127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0826
_reflns_number_gt                3495
_reflns_number_total             4073
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12373h.txt
_cod_data_source_block           ni(acac)2(zbg-1)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7019098
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ni1 Ni 0.5000 0.0000 0.0000 0.01367(9) Uani 1 2 d S
S1 S 0.73143(5) -0.35506(4) -0.08035(3) 0.02032(12) Uani 1 1 d .
O1 O 0.87693(13) 0.09864(11) 0.13252(9) 0.0228(3) Uani 1 1 d .
O2 O 0.60722(15) -0.36851(12) -0.14041(10) 0.0268(3) Uani 1 1 d .
O3 O 0.84489(15) -0.37463(12) -0.11395(10) 0.0275(3) Uani 1 1 d .
O4 O 0.51697(12) 0.15623(11) -0.05482(9) 0.0168(3) Uani 1 1 d .
O5 O 0.51505(12) -0.08085(11) -0.11443(8) 0.0168(3) Uani 1 1 d .
N1 N 0.70709(15) 0.00553(13) 0.04752(11) 0.0166(3) Uani 1 1 d .
N2 N 0.73259(16) -0.22399(13) -0.04273(11) 0.0188(3) Uani 1 1 d .
H2N H 0.661(2) -0.1938(19) -0.0553(15) 0.023 Uiso 1 1 d .
C1 C 0.74892(18) 0.09583(17) 0.09421(13) 0.0208(4) Uani 1 1 d .
H1 H 0.6931 0.1569 0.1013 0.025 Uiso 1 1 calc R
C2 C 0.92237(19) -0.00390(16) 0.10589(13) 0.0192(4) Uani 1 1 d .
C3 C 1.04764(19) -0.04288(18) 0.12784(14) 0.0244(4) Uani 1 1 d .
H3 H 1.1166 -0.0006 0.1647 0.029 Uiso 1 1 calc R
C4 C 1.06416(19) -0.14902(18) 0.09145(15) 0.0259(5) Uani 1 1 d .
H4 H 1.1480 -0.1818 0.1046 0.031 Uiso 1 1 calc R
C5 C 0.96283(19) -0.21013(17) 0.03625(14) 0.0229(4) Uani 1 1 d .
H5 H 0.9802 -0.2824 0.0126 0.028 Uiso 1 1 calc R
C6 C 0.83687(18) -0.16824(16) 0.01481(13) 0.0178(4) Uani 1 1 d .
C7 C 0.81822(17) -0.06192(15) 0.05271(12) 0.0160(4) Uani 1 1 d .
C8 C 0.74269(18) -0.44386(16) 0.01555(13) 0.0191(4) Uani 1 1 d .
C9 C 0.83431(18) -0.52956(16) 0.03481(14) 0.0199(4) Uani 1 1 d .
H9 H 0.8952 -0.5386 -0.0017 0.024 Uiso 1 1 calc R
C10 C 0.83683(18) -0.60254(16) 0.10797(13) 0.0200(4) Uani 1 1 d .
H10 H 0.9002 -0.6613 0.1217 0.024 Uiso 1 1 calc R
C11 C 0.74728(18) -0.59027(16) 0.16134(13) 0.0198(4) Uani 1 1 d .
C12 C 0.6559(2) -0.50279(18) 0.14017(15) 0.0272(5) Uani 1 1 d .
H12 H 0.5944 -0.4937 0.1762 0.033 Uiso 1 1 calc R
C13 C 0.6528(2) -0.42944(18) 0.06831(15) 0.0282(5) Uani 1 1 d .
H13 H 0.5903 -0.3700 0.0549 0.034 Uiso 1 1 calc R
C14 C 0.7482(2) -0.66779(17) 0.24128(14) 0.0231(4) Uani 1 1 d .
H14A H 0.8028 -0.7346 0.2383 0.035 Uiso 1 1 calc R
H14B H 0.6600 -0.6933 0.2395 0.035 Uiso 1 1 calc R
H14C H 0.7823 -0.6259 0.2980 0.035 Uiso 1 1 calc R
C15 C 0.59718(19) 0.29096(16) -0.14555(14) 0.0224(4) Uani 1 1 d .
H15A H 0.5200 0.3293 -0.1811 0.034 Uiso 1 1 calc R
H15B H 0.6637 0.2893 -0.1807 0.034 Uiso 1 1 calc R
H15C H 0.6297 0.3329 -0.0886 0.034 Uiso 1 1 calc R
C16 C 0.56359(17) 0.16975(16) -0.12428(13) 0.0168(4) Uani 1 1 d .
C17 C 0.58294(18) 0.08311(16) -0.18436(13) 0.0193(4) Uani 1 1 d .
H17 H 0.6206 0.1057 -0.2328 0.023 Uiso 1 1 calc R
C18 C 0.55256(17) -0.03214(16) -0.18007(13) 0.0175(4) Uani 1 1 d .
C19 C 0.5607(2) -0.10925(17) -0.25869(13) 0.0262(5) Uani 1 1 d .
H19A H 0.6079 -0.1792 -0.2355 0.039 Uiso 1 1 calc R
H19B H 0.6060 -0.0692 -0.2991 0.039 Uiso 1 1 calc R
H19C H 0.4735 -0.1294 -0.2926 0.039 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O5 Ni1 O5 180.00(3) . 3_655
O5 Ni1 O4 92.16(5) . .
O5 Ni1 O4 87.84(5) 3_655 .
O5 Ni1 O4 87.84(5) . 3_655
O5 Ni1 O4 92.16(5) 3_655 3_655
O4 Ni1 O4 180.0 . 3_655
O5 Ni1 N1 91.13(5) . .
O5 Ni1 N1 88.87(5) 3_655 .
O4 Ni1 N1 85.83(5) . .
O4 Ni1 N1 94.17(5) 3_655 .
O5 Ni1 N1 88.87(5) . 3_655
O5 Ni1 N1 91.13(5) 3_655 3_655
O4 Ni1 N1 94.17(5) . 3_655
O4 Ni1 N1 85.83(5) 3_655 3_655
N1 Ni1 N1 180.0 . 3_655
O2 S1 O3 119.38(9) . .
O2 S1 N2 104.78(9) . .
O3 S1 N2 109.51(9) . .
O2 S1 C8 109.47(9) . .
O3 S1 C8 107.20(9) . .
N2 S1 C8 105.73(9) . .
C1 O1 C2 103.95(15) . .
C16 O4 Ni1 122.55(11) . .
C18 O5 Ni1 123.95(12) . .
C1 N1 C7 104.28(16) . .
C1 N1 Ni1 113.80(12) . .
C7 N1 Ni1 141.60(13) . .
C6 N2 S1 126.30(14) . .
C6 N2 H2N 120.2(16) . .
S1 N2 H2N 113.1(16) . .
N1 C1 O1 116.11(17) . .
N1 C1 H1 121.9 . .
O1 C1 H1 121.9 . .
C3 C2 O1 126.93(19) . .
C3 C2 C7 125.43(18) . .
O1 C2 C7 107.64(16) . .
C2 C3 C4 113.98(19) . .
C2 C3 H3 123.0 . .
C4 C3 H3 123.0 . .
C3 C4 C5 122.82(18) . .
C3 C4 H4 118.6 . .
C5 C4 H4 118.6 . .
C6 C5 C4 121.93(18) . .
C6 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
C5 C6 C7 115.87(18) . .
C5 C6 N2 124.28(17) . .
C7 C6 N2 119.82(16) . .
C2 C7 C6 119.93(16) . .
C2 C7 N1 108.01(16) . .
C6 C7 N1 132.05(18) . .
C9 C8 C13 120.96(18) . .
C9 C8 S1 120.55(13) . .
C13 C8 S1 118.40(15) . .
C8 C9 C10 119.51(16) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C9 C10 C11 120.55(18) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C12 118.59(18) . .
C10 C11 C14 121.67(17) . .
C12 C11 C14 119.73(16) . .
C13 C12 C11 121.48(17) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C8 118.90(18) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 C17 126.05(17) . .
O4 C16 C15 116.69(16) . .
C17 C16 C15 117.24(15) . .
C18 C17 C16 126.54(16) . .
C18 C17 H17 116.7 . .
C16 C17 H17 116.7 . .
O5 C18 C17 125.62(17) . .
O5 C18 C19 115.44(17) . .
C17 C18 C19 118.94(16) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 O5 2.0083(12) .
Ni1 O5 2.0084(12) 3_655
Ni1 O4 2.0271(12) .
Ni1 O4 2.0271(12) 3_655
Ni1 N1 2.1575(16) .
Ni1 N1 2.1575(16) 3_655
S1 O2 1.4288(16) .
S1 O3 1.4348(13) .
S1 N2 1.6300(16) .
S1 C8 1.7622(19) .
O1 C1 1.353(2) .
O1 C2 1.385(2) .
O4 C16 1.271(2) .
O5 C18 1.285(2) .
N1 C1 1.288(2) .
N1 C7 1.409(2) .
N2 C6 1.402(3) .
N2 H2N 0.82(2) .
C1 H1 0.9500 .
C2 C3 1.376(3) .
C2 C7 1.386(3) .
C3 C4 1.382(3) .
C3 H3 0.9500 .
C4 C5 1.397(3) .
C4 H4 0.9500 .
C5 C6 1.394(3) .
C5 H5 0.9500 .
C6 C7 1.399(3) .
C8 C9 1.380(3) .
C8 C13 1.392(2) .
C9 C10 1.390(3) .
C9 H9 0.9500 .
C10 C11 1.393(2) .
C10 H10 0.9500 .
C11 C12 1.396(3) .
C11 C14 1.507(3) .
C12 C13 1.377(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.511(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.405(3) .
C17 C18 1.388(3) .
C17 H17 0.9500 .
C18 C19 1.509(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N2 H2N O5 0.82(2) 2.08(2) 2.858(2) 159(2)
